3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

C19H22N4S — CID 2463107

IUPAC3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2C)cc1
InChIInChI=1S/C19H22N4S/c1-4-22(5-2)16-12-10-15(11-13-16)18-20-21-19(24)23(18)17-9-7-6-8-14(17)3/h6-13H,4-5H2,1-3H3,(H,21,24)
InChIKeyXAJRGLUHUADUFU-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.75
Rot. Bonds5

About 3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2463107) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2463107
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2C)cc1
InChIInChI=1S/C19H22N4S/c1-4-22(5-2)16-12-10-15(11-13-16)18-20-21-19(24)23(18)17-9-7-6-8-14(17)3/h6-13H,4-5H2,1-3H3,(H,21,24)
InChIKeyXAJRGLUHUADUFU-UHFFFAOYSA-N
XLogP4.75
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667526
5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 891803
5-(4-Chloro-phenyl)-4-(2,4-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 779368
4-(2,4-dimethylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 779364
5-{[(4-methylphenyl)amino]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 755890
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
4-(Dimethylamino)benzaldehyde N-phenylthiosemicarbazone
CID 6862754
5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
5-benzyl-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2356955
5-(4-bromophenyl)-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
CID 991288
5-((2,6-Dimethylanilino)methyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 668729

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 2463107) is 3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is CCN(CC)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2C)cc1.
What is the InChIKey of 3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XAJRGLUHUADUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-4-22(5-2)16-12-10-15(11-13-16)18-20-21-19(24)23(18)17-9-7-6-8-14(17)3/h6-13H,4-5H2,1-3H3,(H,21,24).
What are the key properties of 3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 338.48 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2463107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).